[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C21H19F2N4O6P — CID 170221346

IUPAC[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3cnc(Oc4cccc(F)c4)c(F)c3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C21H19F2N4O6P/c22-14-3-1-4-16(9-14)32-21-18(23)8-13(11-25-21)7-15-10-19(33-26-15)17-5-2-6-27(20(17)24)12-31-34(28,29)30/h1-6,8-11,20H,7,12,24H2,(H2,28,29,30)
InChIKeyXYXKSNVQGICFTD-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.30
Rot. Bonds8

About [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 170221346) has the molecular formula C21H19F2N4O6P and a molecular weight of 492.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID170221346
Molecular FormulaC21H19F2N4O6P
Molecular Weight492.38 g/mol
Exact Mass492.10
IUPAC Name[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
SMILESNC1C(c2cc(Cc3cnc(Oc4cccc(F)c4)c(F)c3)no2)=CC=CN1COP(=O)(O)O
InChIInChI=1S/C21H19F2N4O6P/c22-14-3-1-4-16(9-14)32-21-18(23)8-13(11-25-21)7-15-10-19(33-26-15)17-5-2-6-27(20(17)24)12-31-34(28,29)30/h1-6,8-11,20H,7,12,24H2,(H2,28,29,30)
InChIKeyXYXKSNVQGICFTD-UHFFFAOYSA-N
XLogP3.30
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138721174
[2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375552
[2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170220713
[2-amino-3-[3-[[4-[(2-fluoro-3-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375647
[2-amino-3-[3-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 138720836
[2-amino-3-[3-[[6-[(2-chloro-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 155375629
[2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
CID 170221027
3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682400
[2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate
CID 170221217
[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736890
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 159642091
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 159642090

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 170221346) is [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3cnc(Oc4cccc(F)c4)c(F)c3)no2)=CC=CN1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is XYXKSNVQGICFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N4O6P/c22-14-3-1-4-16(9-14)32-21-18(23)8-13(11-25-21)7-15-10-19(33-26-15)17-5-2-6-27(20(17)24)12-31-34(28,29)30/h1-6,8-11,20H,7,12,24H2,(H2,28,29,30).
What are the key properties of [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 492.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170221346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).